3-(ethyliminomethyl)but-3-enoic acid

C7H11NO2 — CID 154029010

IUPAC3-(ethyliminomethyl)but-3-enoic acid
SMILESC=C(/C=N/CC)CC(=O)O
InChIInChI=1S/C7H11NO2/c1-3-8-5-6(2)4-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b8-5+
InChIKeyJXNPHGRDFAMAKF-VMPITWQZSA-N
MW141.17 g/mol
LogP1.11
Rot. Bonds4

About 3-(ethyliminomethyl)but-3-enoic acid

3-(ethyliminomethyl)but-3-enoic acid (PubChem CID 154029010) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(ethyliminomethyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(ethyliminomethyl)but-3-enoic acid
PubChem CID154029010
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-(ethyliminomethyl)but-3-enoic acid
SMILESC=C(/C=N/CC)CC(=O)O
InChIInChI=1S/C7H11NO2/c1-3-8-5-6(2)4-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b8-5+
InChIKeyJXNPHGRDFAMAKF-VMPITWQZSA-N
XLogP1.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid
CID 178016476
3-methylidene-5-silylpent-4-enoic acid
CID 175145880
N-[(E)-1-ethyliminobut-2-en-2-yl]propanamide
CID 170752069
N-ethyl-2-(trifluoromethyl)prop-2-en-1-imine
CID 139563812
(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
CID 142616896
(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
CID 129167167
ethane;(E)-4-ethylimino-N,3-dimethylbut-2-en-2-amine
CID 144831826
3-methylidenehexanoic acid
CID 13159263
4-methylimino-3-oxobutanoic acid
CID 141059268
(Z)-3,6-dimethylidenenon-4-en-7-ynoic acid
CID 143449145
methanol;propanedioic acid
CID 87156965

Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethyl)but-3-enoic acid?
The IUPAC name of 3-(ethyliminomethyl)but-3-enoic acid (CID 154029010) is 3-(ethyliminomethyl)but-3-enoic acid.
What is the SMILES notation for 3-(ethyliminomethyl)but-3-enoic acid?
The canonical SMILES for 3-(ethyliminomethyl)but-3-enoic acid is C=C(/C=N/CC)CC(=O)O.
What is the InChIKey of 3-(ethyliminomethyl)but-3-enoic acid?
The InChIKey is JXNPHGRDFAMAKF-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-8-5-6(2)4-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b8-5+.
What are the key properties of 3-(ethyliminomethyl)but-3-enoic acid?
3-(ethyliminomethyl)but-3-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethyl)but-3-enoic acid is sourced from PubChem (CID 154029010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).